Theoretical Quantum-Mechanical Study on the Soot Formation Process

Abstract

Recent developments in computational chemistry and advances in computer technology allow for a successful application of quantum-mechanical methods to broad areas of chemistry where experimental methods are difficult to apply. For species that are awkward to handle experimentally, computational modeling is an attractive source of information. Currently, ab initio methods based on quantum-mechanical postulates prove to provide accurate data on structures and properties of small-and medium-size molecules. These data could supplement experimental results or serve as a valuable source of information when experimental data are scarce. Computerized modeling is especially attractive for systems that are dangerous to study experimentally and for short-lived reactive species as well as transient ions. A detailed knowledge of structures and properties of these agents would help in the understanding of their chemistry and might be of importance in technology.